(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone

C21H28N4O5 — CID 134713064

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc(C(C)C)nc(N)n2)cc1OC
InChIInChI=1S/C21H28N4O5/c1-12(2)14-10-15(24-21(22)23-14)20(27)25-7-8-30-18(11-26)19(25)13-5-6-16(28-3)17(9-13)29-4/h5-6,9-10,12,18-19,26H,7-8,11H2,1-4H3,(H2,22,23,24)/t18-,19-/m1/s1
InChIKeyWOGKVZUOHRCVSC-RTBURBONSA-N
MW416.48 g/mol
LogP1.77
Rot. Bonds6

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 134713064) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID134713064
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc(C(C)C)nc(N)n2)cc1OC
InChIInChI=1S/C21H28N4O5/c1-12(2)14-10-15(24-21(22)23-14)20(27)25-7-8-30-18(11-26)19(25)13-5-6-16(28-3)17(9-13)29-4/h5-6,9-10,12,18-19,26H,7-8,11H2,1-4H3,(H2,22,23,24)/t18-,19-/m1/s1
InChIKeyWOGKVZUOHRCVSC-RTBURBONSA-N
XLogP1.77
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone (CID 134713064) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc(C(C)C)nc(N)n2)cc1OC.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is WOGKVZUOHRCVSC-RTBURBONSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12(2)14-10-15(24-21(22)23-14)20(27)25-7-8-30-18(11-26)19(25)13-5-6-16(28-3)17(9-13)29-4/h5-6,9-10,12,18-19,26H,7-8,11H2,1-4H3,(H2,22,23,24)/t18-,19-/m1/s1.
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 416.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 134713064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).